CID 101665086

2137135-78-3

Structural Information

Molecular Formula
C6H10F3NO2S
SMILES
COC(=O)[C@H](CCSC(F)(F)F)N
InChI
InChI=1S/C6H10F3NO2S/c1-12-5(11)4(10)2-3-13-6(7,8)9/h4H,2-3,10H2,1H3/t4-/m0/s1
InChIKey
DTALGEBYGIEZOU-BYPYZUCNSA-N
Compound name
methyl (2S)-2-amino-4-(trifluoromethylsulfanyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

217.03844 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04572 141.5
[M+Na]+ 240.02766 147.9
[M-H]- 216.03116 137.2
[M+NH4]+ 235.07226 159.7
[M+K]+ 256.00160 146.4
[M+H-H2O]+ 200.03570 133.6
[M+HCOO]- 262.03664 154.0
[M+CH3COO]- 276.05229 187.0
[M+Na-2H]- 238.01311 141.1
[M]+ 217.03789 139.5
[M]- 217.03899 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe